CID 510940

Chembl118278

Structural Information

Molecular Formula

C₁₁H₁₅N₅O

SMILES

CC1=C(N=C2N=NC(=NN2C1=O)C(C)(C)C)C

InChI

InChI=1S/C11H15N5O/c1-6-7(2)12-10-14-13-9(11(3,4)5)15-16(10)8(6)17/h1-5H3

InChIKey

XEKJJWCUKFWYBU-UHFFFAOYSA-N

Compound name

3-tert-butyl-7,8-dimethylpyrimido[1,2-b][1,2,4,5]tetrazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 233.12766 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.13494	159.3
[M+Na]+	256.11688	172.0
[M-H]-	232.12038	158.3
[M+NH4]+	251.16148	172.5
[M+K]+	272.09082	167.7
[M+H-H2O]+	216.12492	150.6
[M+HCOO]-	278.12586	174.8
[M+CH3COO]-	292.14151	194.7
[M+Na-2H]-	254.10233	167.0
[M]+	233.12711	162.8
[M]-	233.12821	162.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.